1-ethyl-4-[(1S)-1-[1-(3-methylbutyl)tetrazol-5-yl]propyl]piperazine-1,4-diium

C15H32N6+2 — CID 7397164

IUPAC1-ethyl-4-[(1S)-1-[1-(3-methylbutyl)tetrazol-5-yl]propyl]piperazine-1,4-diium
SMILESCC[C@@H](c1nnnn1CCC(C)C)[NH+]1CC[NH+](CC)CC1
InChIInChI=1S/C15H30N6/c1-5-14(20-11-9-19(6-2)10-12-20)15-16-17-18-21(15)8-7-13(3)4/h13-14H,5-12H2,1-4H3/p+2/t14-/m0/s1
InChIKeyPGSZBXKXPCNXDP-AWEZNQCLSA-P
MW296.46 g/mol
LogP-1.03
Rot. Bonds7

About 1-ethyl-4-[(1S)-1-[1-(3-methylbutyl)tetrazol-5-yl]propyl]piperazine-1,4-diium

1-ethyl-4-[(1S)-1-[1-(3-methylbutyl)tetrazol-5-yl]propyl]piperazine-1,4-diium (PubChem CID 7397164) has the molecular formula C15H32N6+2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 1-ethyl-4-[(1S)-1-[1-(3-methylbutyl)tetrazol-5-yl]propyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-ethyl-4-[(1S)-1-[1-(3-methylbutyl)tetrazol-5-yl]propyl]piperazine-1,4-diium
PubChem CID7397164
Molecular FormulaC15H32N6+2
Molecular Weight296.46 g/mol
Exact Mass296.27
IUPAC Name1-ethyl-4-[(1S)-1-[1-(3-methylbutyl)tetrazol-5-yl]propyl]piperazine-1,4-diium
SMILESCC[C@@H](c1nnnn1CCC(C)C)[NH+]1CC[NH+](CC)CC1
InChIInChI=1S/C15H30N6/c1-5-14(20-11-9-19(6-2)10-12-20)15-16-17-18-21(15)8-7-13(3)4/h13-14H,5-12H2,1-4H3/p+2/t14-/m0/s1
InChIKeyPGSZBXKXPCNXDP-AWEZNQCLSA-P
XLogP-1.03
TPSA52.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-3-methyl-1-[1-(3-methylbutyl)tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine-1,4-diium
CID 7397215
1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-[(2-methoxyphenyl)methyl]piperazine-1,4-diium
CID 7391433
1-[(R)-(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7397233
1-methyl-4-[(1S)-1-[1-(3-methylbutyl)tetrazol-5-yl]butyl]piperazine
CID 857085
1-methyl-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium
CID 7391796
1-[(R)-(2-methoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7397256
4-[(R)-(4-ethylpiperazine-1,4-diium-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline
CID 7388462
1-[(R)-(2-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7391705
1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)propyl]-4-cyclopentylpiperazine-1,4-diium
CID 7224059
1-cyclopentyl-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine-1,4-diium
CID 7391463
1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-phenylpiperazine-1,4-diium
CID 7388321
1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium
CID 7388191

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(1S)-1-[1-(3-methylbutyl)tetrazol-5-yl]propyl]piperazine-1,4-diium?
The IUPAC name of 1-ethyl-4-[(1S)-1-[1-(3-methylbutyl)tetrazol-5-yl]propyl]piperazine-1,4-diium (CID 7397164) is 1-ethyl-4-[(1S)-1-[1-(3-methylbutyl)tetrazol-5-yl]propyl]piperazine-1,4-diium.
What is the SMILES notation for 1-ethyl-4-[(1S)-1-[1-(3-methylbutyl)tetrazol-5-yl]propyl]piperazine-1,4-diium?
The canonical SMILES for 1-ethyl-4-[(1S)-1-[1-(3-methylbutyl)tetrazol-5-yl]propyl]piperazine-1,4-diium is CC[C@@H](c1nnnn1CCC(C)C)[NH+]1CC[NH+](CC)CC1.
What is the InChIKey of 1-ethyl-4-[(1S)-1-[1-(3-methylbutyl)tetrazol-5-yl]propyl]piperazine-1,4-diium?
The InChIKey is PGSZBXKXPCNXDP-AWEZNQCLSA-P. The full InChI is InChI=1S/C15H30N6/c1-5-14(20-11-9-19(6-2)10-12-20)15-16-17-18-21(15)8-7-13(3)4/h13-14H,5-12H2,1-4H3/p+2/t14-/m0/s1.
What are the key properties of 1-ethyl-4-[(1S)-1-[1-(3-methylbutyl)tetrazol-5-yl]propyl]piperazine-1,4-diium?
1-ethyl-4-[(1S)-1-[1-(3-methylbutyl)tetrazol-5-yl]propyl]piperazine-1,4-diium has a molecular weight of 296.46 g/mol, XLogP of -1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(1S)-1-[1-(3-methylbutyl)tetrazol-5-yl]propyl]piperazine-1,4-diium is sourced from PubChem (CID 7397164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).